2

LDA

680 eV

10 * 6 * 1, 30

NCP

−621.1066 eV

3

GGA-PBE

280 eV

10 * 6 * 1, 30

USP

−621.0817 eV

4

GGA-PBE

680 eV

10 * 6 * 1, 30

NCP

−621.4323 eV

5

GGA-PBE

750 eV

10 * 6 * 1, 30

NCP

−621.4341 eV